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Compound Detail

CHEMBL2057441

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COc1cc2c(c(OC)c1)CN1CCc3cc(OC)c(OC)cc3[C@@H]1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2057441
Phase Preclinical
Structure Type MOL
InChI Key JVNZVNCHIUVRJV-SFHVURJKSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
3.38
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO4
MW 355.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.77

Activity Summary

IC50 4 meas. best 6.94
Ki 4 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.19 7.08 64.1 2
D(1A) dopamine receptor
CHEMBL2056
 IC50 6.94 6.83 113.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.14 6.14 730.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 6.04 6.04 922.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 64.12 nM 7.19 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(1A) dopamine receptor Ki = 106.45 nM 6.97 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 22748706
D(1A) dopamine receptor IC50 = 113.81 nM 6.94 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
D(1A) dopamine receptor IC50 = 188.96 nM 6.72 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 22748706
5-hydroxytryptamine receptor 1A Ki = 730.02 nM 6.14 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
5-hydroxytryptamine receptor 1A Ki = 730.02 nM 6.14 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
5-hydroxytryptamine receptor 1A IC50 = 922.44 nM 6.04 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -
5-hydroxytryptamine receptor 1A IC50 = 922.44 nM 6.04 Reception Binding Assay: Different concentrations (10^−5 M-10^−11 M) of the comp... -

Literature References

PubMed DOI Target Context # Activities
22748706 10.1016/j.bmc.2012.05.057 D(1A) dopamine receptor 2
22748706 10.1016/j.bmc.2012.05.057 5-hydroxytryptamine receptor 2A 1
22748706 10.1016/j.bmc.2012.05.057 5-hydroxytryptamine receptor 1A 1
22748706 10.1016/j.bmc.2012.05.057 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine